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13426-94-3

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Basic Information
CAS No.: 13426-94-3
Name: N-Methylbenzylamine Hydrochloride
Article Data: 8
Molecular Structure:
Molecular Structure of 13426-94-3 (N-Methylbenzylamine Hydrochloride)
Formula: C8H12ClN
Molecular Weight: 157.643
Synonyms: Benzenemethanamine,N-methyl-, hydrochloride (9CI);Benzylamine, N-methyl-, hydrochloride (8CI);Benzyl(methyl)ammonium chloride;Benzylmethylamine hydrochloride;Methylbenzylamine hydrochloride;N-Benzyl-N-methylamine hydrochloride;N-Benzyl-N-methylammonium chloride;N-Benzylmethylamine hydrochloride;N-Methylbenzylamine hydrochloride;
Melting Point: 173-174ºC
Boiling Point: 180.5 °C at 760 mmHg
Flash Point: 77.8 °C
Solubility: Water Solubility (%): Soluble
PSA: 12.03000
LogP: 2.59890
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Specification

The CAS register number of Benzenemethanamine,N-methyl-, hydrochloride (1:1) is 13426-94-3. It also can be called as Methylbenzylamine hydrochloride and the IUPAC name about this chemical is benzyl(methyl)azanium chloride. The molecular formula about this chemical is C8H12ClN and the molecular weight is 157.6406.

Physical properties about Benzenemethanamine,N-methyl-, hydrochloride (1:1) are: (1)ACD/LogP: 1.52; (2)ACD/LogD (pH 5.5): -1.55; (3)ACD/LogD (pH 7.4): -0.76; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Flash Point: 77.8 °C; (12)Enthalpy of Vaporization: 41.68 kJ/mol; (13)Boiling Point: 180.5 °C at 760 mmHg; (14)Vapour Pressure: 0.893 mmHg at 25 °C.

Uses of Benzenemethanamine,N-methyl-, hydrochloride (1:1): it can be used to produce N-benzyl-N-methyl-4-aminobut-3-ene-2-one with 3-oxo-butyraldehyde; sodium enolate. This reaction will need reagent of CH2Cl2 and the reaction time is 2 hours with reaction temperature of 20 °C. The yield is about 77%.

Benzenemethanamine,N-methyl-, hydrochloride (1:1) can be used to produce N-benzyl-N-methyl-4-aminobut-3-ene-2-one with 3-oxo-butyraldehyde; sodium enolate.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].c1ccccc1C[NH2+]C
(2)InChI: InChI=1/C8H11N.ClH/c1-9-7-8-5-3-2-4-6-8;/h2-6,9H,7H2,1H3;1H
(3)InChIKey: CBSOFSBFHDQRLV-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H11N.ClH/c1-9-7-8-5-3-2-4-6-8;/h2-6,9H,7H2,1H3;1H
(5)Std. InChIKey: CBSOFSBFHDQRLV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 300mg/kg (300mg/kg)   National Technical Information Service. Vol. AD277-689